LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# coarse grained SDS surfactant monolayer

units           real
dimension       3
atom_style      full
processors  * * 1

pair_style lj/sdk/coul/long 15.0
bond_style      harmonic
angle_style     sdk
special_bonds   lj/coul 0.0 0.0 1.0

read_data       data.sds.gz
  orthogonal box = (-27.713 -27.713 -200) to (193.991 83.139 200)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  31280 atoms
  reading velocities ...
  31280 velocities
  scanning bonds ...
  1 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  4096 bonds
  reading angles ...
  3072 angles
  2 = max # of 1-2 neighbors
  2 = max # of 1-3 neighbors
  4 = max # of special neighbors

pair_coeff  1     1      lj9_6  0.7000 4.3210 # SO4  SO4
pair_coeff  1     2      lj9_6  0.3830 4.4135 # SO4  CM
pair_coeff  1     3      lj9_6  0.4050 4.4530 # SO4  CT
pair_coeff  1     4      lj12_4 1.1000 4.1000 # SO4  SOD
pair_coeff  1     5      lj12_4 1.1000 4.1000 # SO4  W
pair_coeff  2     2      lj9_6  0.4200 4.5060 # CM   CM
pair_coeff  2     3      lj9_6  0.4440 4.5455 # CT   CM
pair_coeff  2     4      lj12_4 0.3400 4.4385 # SOD  CM
pair_coeff  2     5      lj12_4 0.3400 4.4385 # W    CM
pair_coeff  3     3      lj9_6  0.4690 4.5850 # CT   CT
pair_coeff  3     4      lj12_4 0.3600 4.4780 # SOD  CT
pair_coeff  3     5      lj12_4 0.3600 4.4780 # W    CT
pair_coeff  4     4      lj12_4 0.3500 4.3710 # SOD  SOD
pair_coeff  4     5      lj12_4 0.8950 4.3710 # SOD  W
pair_coeff  5     5      lj12_4 0.8950 4.3710 # W    W

kspace_style    pppm/cg 0.00001
kspace_modify   order 3

neighbor        2.0 bin
neigh_modify    delay 4 every 2 check yes

timestep        10.0

fix             1 all nvt temp 310.0 310.0 100.0

thermo          10

run              100
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
  G vector (1/distance) = 0.0789325
  grid = 15 8 25
  stencil order = 3
  estimated absolute RMS force accuracy = 0.00275556
  estimated relative force accuracy = 8.29828e-06
  using double precision FFTs
  3d grid and FFT values/proc = 5544 3000
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 17
  ghost atom cutoff = 17
  binsize = 8.5, bins = 27 14 48
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/sdk/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  PPPM/cg optimization cutoff: 1e-05
  Total charged atoms: 6.5%
  Min/max charged atoms/proc: 6.5% 6.5%
Per MPI rank memory allocation (min/avg/max) = 35.36 | 35.36 | 35.36 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0     310.0934   -247030.21    2566.2036    -215551.9   -14.547393 
      10    310.89138   -247061.61    2549.4854   -215525.62   -18.043512 
      20    310.29287    -247017.8    2542.4491   -215544.65   -19.148631 
      30    308.13371   -247024.82    2602.1061   -215693.32   -17.390902 
      40    309.40426   -247058.41    2558.7402   -215651.82   -15.445066 
      50    309.11317   -246753.92    2570.8603   -215362.36   -7.4232007 
      60    312.52974   -246964.73    2618.8108   -215206.66    -15.23965 
      70    310.11675   -246941.68    2591.8668   -215435.53   -16.153691 
      80    310.48262   -247090.02    2595.0493   -215546.58   -18.080368 
      90    309.60017    -247067.1    2604.6545   -215596.33   -14.583764 
     100     309.7356   -247004.05    2604.8729   -215520.43    -12.78624 
Loop time of 9.23618 on 1 procs for 100 steps with 31280 atoms

Performance: 9.355 ns/day, 2.566 hours/ns, 10.827 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7363     | 7.7363     | 7.7363     |   0.0 | 83.76
Bond    | 0.032901   | 0.032901   | 0.032901   |   0.0 |  0.36
Kspace  | 0.078907   | 0.078907   | 0.078907   |   0.0 |  0.85
Neigh   | 1.2706     | 1.2706     | 1.2706     |   0.0 | 13.76
Comm    | 0.026005   | 0.026005   | 0.026005   |   0.0 |  0.28
Output  | 0.0014131  | 0.0014131  | 0.0014131  |   0.0 |  0.02
Modify  | 0.079446   | 0.079446   | 0.079446   |   0.0 |  0.86
Other   |            | 0.01055    |            |       |  0.11

Nlocal:    31280 ave 31280 max 31280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    15812 ave 15812 max 15812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3.3521e+06 ave 3.3521e+06 max 3.3521e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3352103
Ave neighs/atom = 107.164
Ave special neighs/atom = 0.458312
Neighbor list builds = 10
Dangerous builds = 0
Total wall time: 0:00:09
